methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C22H16F2N4O3 — CID 59462769

IUPACmethyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C22H16F2N4O3/c1-31-22(30)18-10-19(21(29)25-12-13-7-8-15(23)16(24)9-13)28-20(26-18)11-17(27-28)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,25,29)
InChIKeyUEKWUUJCWBWSNX-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.39
Rot. Bonds5

About methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 59462769) has the molecular formula C22H16F2N4O3 and a molecular weight of 422.39 g/mol. Its IUPAC name is methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID59462769
Molecular FormulaC22H16F2N4O3
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Namemethyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C22H16F2N4O3/c1-31-22(30)18-10-19(21(29)25-12-13-7-8-15(23)16(24)9-13)28-20(26-18)11-17(27-28)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,25,29)
InChIKeyUEKWUUJCWBWSNX-UHFFFAOYSA-N
XLogP3.39
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 59462769) is methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3ccccc3)cc2n1.
What is the InChIKey of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is UEKWUUJCWBWSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3/c1-31-22(30)18-10-19(21(29)25-12-13-7-8-15(23)16(24)9-13)28-20(26-18)11-17(27-28)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,25,29).
What are the key properties of methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 59462769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).